From Molecule to Aggregate: Understanding AIE through Multiscale Experimental and Computational Techniques.

Aggregation-induced emission (AIE) phenomena have garnered significant attention due to their applications in various fields, ranging from materials science to biomedicine. Despite substantial progress, the underlying mechanism governing the AIE activity of molecules remains elusive. This study employs a comprehensive and multiscale approach, combining experimental and theoretical methodologies, to discern the determinants of AIE activity. Our investigations involve synthesizing four organic molecules with D-π-A-D architecture, accompanied by quantum mechanics (QM) and molecular dynamics (MD) simulations, providing a deep understanding of the interactions within aggregates. The symmetry-adapted perturbation theory (SAPT) calculations further corroborate our findings, revealing a clear correlation between AIE activity and the type of aggregate formed. Specifically, we demonstrate that AIE-active molecules exhibit a distinctive J-type aggregation characterized by enhanced emission from the S state. In contrast, AIE-inactive molecules adopt an H-type aggregate configuration, where the emission from the S state is constrained. In addition, we investigated the subcellular localization of the molecules, revealing localization within the lipid droplets. Our findings contribute to the fundamental understanding of AIE phenomena and provide insights into the design principles for AIE-active materials with potential applications in advanced sensing and imaging technologies.